Information card for entry 4021594

Structure parameters

• Formula: C24 H25 N O
• Calculated formula: C24 H25 N O
• SMILES: N1(C(=O)[C@@]2(C=C[C@@H]3[C@@H](C2)CCCC3)c2c1cccc2)Cc1ccccc1.N1(C(=O)[C@]2(C=C[C@H]3[C@H](C2)CCCC3)c2c1cccc2)Cc1ccccc1
• Title of publication: Diastereoselection in the Formation of Spirocyclic Oxindoles by the Intramolecular Heck Reaction
• Authors of publication: Larry E. Overman; Donald A. Watson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2587 - 2599
• a: 5.9464 ± 0.0004 Å
• b: 27.0732 ± 0.0016 Å
• c: 11.6485 ± 0.0007 Å
• α: 90°
• β: 97.713 ± 0.001°
• γ: 90°
• Cell volume: 1858.3 ± 0.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No